2-bromo-6-[2-(trifluoromethyl)phenoxy]benzoic acid

C14H8BrF3O3 — CID 114888536

IUPAC2-bromo-6-[2-(trifluoromethyl)phenoxy]benzoic acid
SMILESO=C(O)c1c(Br)cccc1Oc1ccccc1C(F)(F)F
InChIInChI=1S/C14H8BrF3O3/c15-9-5-3-7-11(12(9)13(19)20)21-10-6-2-1-4-8(10)14(16,17)18/h1-7H,(H,19,20)
InChIKeyYMKPJHCVQPLOEV-UHFFFAOYSA-N
MW361.11 g/mol
LogP4.96
Rot. Bonds3

About 2-bromo-6-[2-(trifluoromethyl)phenoxy]benzoic acid

2-bromo-6-[2-(trifluoromethyl)phenoxy]benzoic acid (PubChem CID 114888536) has the molecular formula C14H8BrF3O3 and a molecular weight of 361.11 g/mol. Its IUPAC name is 2-bromo-6-[2-(trifluoromethyl)phenoxy]benzoic acid.

Molecular Properties

Compound Name2-bromo-6-[2-(trifluoromethyl)phenoxy]benzoic acid
PubChem CID114888536
Molecular FormulaC14H8BrF3O3
Molecular Weight361.11 g/mol
Exact Mass359.96
IUPAC Name2-bromo-6-[2-(trifluoromethyl)phenoxy]benzoic acid
SMILESO=C(O)c1c(Br)cccc1Oc1ccccc1C(F)(F)F
InChIInChI=1S/C14H8BrF3O3/c15-9-5-3-7-11(12(9)13(19)20)21-10-6-2-1-4-8(10)14(16,17)18/h1-7H,(H,19,20)
InChIKeyYMKPJHCVQPLOEV-UHFFFAOYSA-N
XLogP4.96
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.11
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-bromo-6-[2-(trifluoromethyl)phenoxy]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[2-(trifluoromethyl)phenoxy]benzoic acid?
The IUPAC name of 2-bromo-6-[2-(trifluoromethyl)phenoxy]benzoic acid (CID 114888536) is 2-bromo-6-[2-(trifluoromethyl)phenoxy]benzoic acid.
What is the SMILES notation for 2-bromo-6-[2-(trifluoromethyl)phenoxy]benzoic acid?
The canonical SMILES for 2-bromo-6-[2-(trifluoromethyl)phenoxy]benzoic acid is O=C(O)c1c(Br)cccc1Oc1ccccc1C(F)(F)F.
What is the InChIKey of 2-bromo-6-[2-(trifluoromethyl)phenoxy]benzoic acid?
The InChIKey is YMKPJHCVQPLOEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrF3O3/c15-9-5-3-7-11(12(9)13(19)20)21-10-6-2-1-4-8(10)14(16,17)18/h1-7H,(H,19,20).
What are the key properties of 2-bromo-6-[2-(trifluoromethyl)phenoxy]benzoic acid?
2-bromo-6-[2-(trifluoromethyl)phenoxy]benzoic acid has a molecular weight of 361.11 g/mol, XLogP of 4.96, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[2-(trifluoromethyl)phenoxy]benzoic acid is sourced from PubChem (CID 114888536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).